1-ethyl-5-(1H-imidazol-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 427350
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)Cc1ncc[nH]1)CC
• InChI: InChI=1S/C21H26N6O2/c1-3-27-18-8-11-26(14-19-22-9-10-23-19)13-17(18)20(25-27)21(28)24-12-15-4-6-16(29-2)7-5-15/h4-7,9-10H,3,8,11-14H2,1-2H3,(H,22,23)(H,24,28)
• InChIKey: HVLWQCPULCFERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(1H-imidazol-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-(1H-imidazol-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-5-(1H-imidazol-2-ylmethyl)-N-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.604325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4571283
• LogD (pH = 7.4): 1.1080894
• Log P: 1.1366369
• 摩尔折射率: 123.1235 cm^3
• 极化性: 42.029404 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.94
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5